Information card for entry 2239980

Structure parameters

• Chemical name: (<i>E</i>)-2-(2-{5-[(2-Acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate
• Formula: C19 H23 I N2 O3 S2
• Calculated formula: C19 H23 I N2 O3 S2
• SMILES: c1cccc2c1[n+](C)c(/C=C/c1ccc(N(C)CCOC(=O)C)s1)s2.[I-].O
• Title of publication: Crystal structure of (<i>E</i>)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate
• Authors of publication: Sun, Xian-Shun; Wang, Ming-Ming; Li, Dan-Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1104 - o1105
• a: 9.6689 ± 0.0009 Å
• b: 11.1237 ± 0.0011 Å
• c: 11.1693 ± 0.0011 Å
• α: 94.42 ± 0.001°
• β: 110.067 ± 0.001°
• γ: 99.919 ± 0.001°
• Cell volume: 1099.4 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes